CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189101_s0_t1 (103351)

Formula C₁₀H₁₂N₅O₁₄P₃

MW 519.15

InChIKey CAIHKAFUTAIAPY-QXOPXXHANA-J

Entry_Date 2023-11-01

Net_Charge -4

Number_Atoms 48

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 19

HB_Donor 8

HB_Acceptor 12

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 19

Lipinski_Violations 2

XLogP3 0

XLogP -6.3

logP -1.7545

PSA 328.53

MR 98.2304

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -518.92851

PM7_Total_Energy_ev -6981.81273

PM7_Electronic_Energy_ev -57504.31234

PM7_Dipole_Debye 22.10019

PM7_Point_Group C1

PM7_HOMO_Energy_ev 4.181

PM7_LUMO_Energy_ev 9.946

PM7_COSMO_Area_square_ang 348.07

PM7_COSMO_Volue_cubic_ang 456.34

PM7_Electron_Affinity_ev -9.946

PM7_Ionization_Energy_ev -4.181

PM7_Energy_Gap_ev 5.765

PM7_Global_Hardness_ev 2.8825

PM7_Global_Softness_ev 0.3469210754553339

PM7_Chemical_Potential_ev 7.0635

PM7_Electronigativity_ev -7.0635

PM7_Back_Donation_Energy_ev -0.720625

PM7_Electrophilicity_ev 8.65447220294883

OPENEYE_Name [[[(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-8-oxo-7~{H}-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate

SMILES c1nc(c2c(n1)n(c(=O)[nH]2)C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N

Canonical_SMILES O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1c(=O)[nH]c2c1ncnc2N

InChI 1/C10H16N5O14P3/c11-7-4-8(13-2-12-7)15(10(18)14-4)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,14,18)(H,22,23)(H,24,25)(H2,11,12,13)(H2,19,20,21)/p-4/fC10H12N5O14P3/h14H,11H2/q-4

InChI_3D 1S/C10H16N5O14P3/c11-7-4-8(13-2-12-7)15(10(18)14-4)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,14,18)(H,22,23)(H,24,25)(H2,11,12,13)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1

AuxInfo 1/1/N:10,1,8,2,6,7,3,4,9,5,15,11,12,13,14,21,22,20,16,23,24,17,25,18,26,27,19,28,29,30,31,32/E:(19,20,21)(22,23)(24,25)/F:m/E:m/rA:44cCCCCCCCCCCNNNNNOOOOOOOO-O-O-O-OOOPPPHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s3;s1d4;s2s5;s4s5s9;s3;;;;s8s9;d5;s6;s7;;;;;s10;;;d16s23s24s28;d17s25s27s29;d18s26s28s29;s1;s6;s7;s8;s9;s10;s10;s13;s15;s15;s21;s22;/rC:-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;2.4178,-1.0115,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;9.5902,3.3717,0;5.4937,.3355,0;8.3186,.4764,0;3.0528,-2.3694,0;3.4178,-1.0114,0;2.679,-5.6469,0;.4908,-3.7742,0;8.1777,3.3013,0;9.6606,1.9593,0;6.9765,-1.0065,0;6.8357,1.8184,0;5.5641,-1.0769,0;8.2481,1.8888,0;6.9061,.406,0;8.9191,2.6303,0;6.2351,-.3355,0;7.5771,1.1474,0;-1.3007,-1.7643,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates ChEBI189101_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189101_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189101_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189101_s0_t1.sdf

Formula	C₁₀H₁₂N₅O₁₄P₃
MW	519.15
InChIKey	CAIHKAFUTAIAPY-QXOPXXHANA-J
Entry_Date	2023-11-01
Net_Charge	-4
Number_Atoms	48
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	19
HB_Donor	8
HB_Acceptor	12
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	19
Lipinski_Violations	2
XLogP3	0
XLogP	-6.3
logP	-1.7545
PSA	328.53
MR	98.2304
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-518.92851
PM7_Total_Energy_ev	-6981.81273
PM7_Electronic_Energy_ev	-57504.31234
PM7_Dipole_Debye	22.10019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	4.181
PM7_LUMO_Energy_ev	9.946
PM7_COSMO_Area_square_ang	348.07
PM7_COSMO_Volue_cubic_ang	456.34
PM7_Electron_Affinity_ev	-9.946
PM7_Ionization_Energy_ev	-4.181
PM7_Energy_Gap_ev	5.765
PM7_Global_Hardness_ev	2.8825
PM7_Global_Softness_ev	0.3469210754553339
PM7_Chemical_Potential_ev	7.0635
PM7_Electronigativity_ev	-7.0635
PM7_Back_Donation_Energy_ev	-0.720625
PM7_Electrophilicity_ev	8.65447220294883
OPENEYE_Name	[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-8-oxo-7~{H}-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate
SMILES	c1nc(c2c(n1)n(c(=O)[nH]2)C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N
Canonical_SMILES	O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1c(=O)[nH]c2c1ncnc2N
InChI	1/C10H16N5O14P3/c11-7-4-8(13-2-12-7)15(10(18)14-4)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,14,18)(H,22,23)(H,24,25)(H2,11,12,13)(H2,19,20,21)/p-4/fC10H12N5O14P3/h14H,11H2/q-4
InChI_3D	1S/C10H16N5O14P3/c11-7-4-8(13-2-12-7)15(10(18)14-4)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,14,18)(H,22,23)(H,24,25)(H2,11,12,13)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
AuxInfo	1/1/N:10,1,8,2,6,7,3,4,9,5,15,11,12,13,14,21,22,20,16,23,24,17,25,18,26,27,19,28,29,30,31,32/E:(19,20,21)(22,23)(24,25)/F:m/E:m/rA:44cCCCCCCCCCCNNNNNOOOOOOOO-O-O-O-OOOPPPHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s3;s1d4;s2s5;s4s5s9;s3;;;;s8s9;d5;s6;s7;;;;;s10;;;d16s23s24s28;d17s25s27s29;d18s26s28s29;s1;s6;s7;s8;s9;s10;s10;s13;s15;s15;s21;s22;/rC:-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;2.4178,-1.0115,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;9.5902,3.3717,0;5.4937,.3355,0;8.3186,.4764,0;3.0528,-2.3694,0;3.4178,-1.0114,0;2.679,-5.6469,0;.4908,-3.7742,0;8.1777,3.3013,0;9.6606,1.9593,0;6.9765,-1.0065,0;6.8357,1.8184,0;5.5641,-1.0769,0;8.2481,1.8888,0;6.9061,.406,0;8.9191,2.6303,0;6.2351,-.3355,0;7.5771,1.1474,0;-1.3007,-1.7643,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	ChEBI189101_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189101_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189101_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189101_s0_t1.sdf